# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 03:34:32 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: (3R)-3-hydroxybutanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)CC=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 5KO  5KO  '(3R)-3-hydroxybutanal    '  ligand  14  6  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_5KO
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 5KO  O01  O  O     0  -0.382  -2.4775   0.0900  -0.2923
 5KO  C02  C  C1    0   0.195  -1.5157  -0.2252   0.3635
 5KO  C03  C  CH2   0  -0.573  -0.2480  -0.8015  -0.1847
 5KO  C04  C  CH1   0   0.012   0.9663  -0.0533   0.3669
 5KO  O05  O  OH1   0  -0.662   0.8402   1.3359   0.1294
 5KO  C06  C  CH3   0  -0.680   2.2667  -0.6163  -0.1802
 5KO  H2   H  HCH2  0   0.274  -0.1961  -1.8489   0.1336
 5KO  H3   H  HCH2  0   0.253  -0.2643  -0.7875  -1.2777
 5KO  H4   H  HCH1  0   0.235   0.9685  -0.1577   1.4561
 5KO  H5   H  HOH1  0   0.445   0.8811   1.4853  -0.8219
 5KO  H6   H  HCH3  0   0.226   2.3091  -0.5220  -1.2678
 5KO  H7   H  HCH3  0   0.242   3.1244  -0.0919   0.2417
 5KO  H8   H  HCH3  0   0.233   2.3662  -1.6742   0.0638
 5KO  H1   H  H     0   0.183  -1.5247  -0.1125   1.4638

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 5KO  O05  C04  single  1.415  0.020  1.415
 5KO  C04  C06  single  1.519  0.020  1.519
 5KO  C04  C03  single  1.529  0.020  1.529
 5KO  C03  C02  single  1.497  0.020  1.497
 5KO  C02  O01  double  1.206  0.020  1.206
 5KO  C03  H2   single  0.970  0.020  1.090
 5KO  C03  H3   single  0.970  0.020  1.090
 5KO  C04  H4   single  0.970  0.020  1.090
 5KO  O05  H5   single  0.850  0.020  0.980
 5KO  C06  H6   single  0.970  0.020  1.090
 5KO  C06  H7   single  0.970  0.020  1.090
 5KO  C06  H8   single  0.970  0.020  1.090
 5KO  C02  H1   single  0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 5KO  H1   C02  C03  114.24  3.000
 5KO  H1   C02  O01  120.52  3.000
 5KO  C03  C02  O01  125.24  3.000
 5KO  H3   C03  H2   107.66  3.000
 5KO  H3   C03  C04  111.48  3.000
 5KO  H2   C03  C04  108.98  3.000
 5KO  H3   C03  C02  110.41  3.000
 5KO  H2   C03  C02  107.56  3.000
 5KO  C04  C03  C02  110.61  3.000
 5KO  H4   C04  C06  108.74  3.000
 5KO  H4   C04  O05  105.13  3.000
 5KO  C06  C04  O05  112.32  3.000
 5KO  H4   C04  C03  108.30  3.000
 5KO  C06  C04  C03  111.62  3.000
 5KO  O05  C04  C03  110.43  3.000
 5KO  H5   O05  C04  108.30  3.000
 5KO  H8   C06  H7   107.96  3.000
 5KO  H8   C06  H6   107.64  3.000
 5KO  H7   C06  H6   108.25  3.000
 5KO  H8   C06  C04  110.93  3.000
 5KO  H7   C06  C04  110.85  3.000
 5KO  H6   C06  C04  111.08  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 5KO  Var_01  C04  C03  C02  O01  130.69  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 5KO  chir_01  C04  O05  C06  C03  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 5KO  plan-1  O01  0.020
 5KO  plan-1  C02  0.020
 5KO  plan-1  C03  0.020
 5KO  plan-1  H1   0.020

